3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid

C24H20ClF3N2O4 — CID 25158740

IUPAC3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid
SMILESCc1cc(C(F)(F)F)ncc1-c1cc(C(=O)N(C)c2ccccc2OCCC(=O)O)ccc1Cl
InChIInChI=1S/C24H20ClF3N2O4/c1-14-11-21(24(26,27)28)29-13-17(14)16-12-15(7-8-18(16)25)23(33)30(2)19-5-3-4-6-20(19)34-10-9-22(31)32/h3-8,11-13H,9-10H2,1-2H3,(H,31,32)
InChIKeyMDGFWMSLZQGYKH-UHFFFAOYSA-N
MW492.88 g/mol
LogP5.86
Rot. Bonds7

About 3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid

3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid (PubChem CID 25158740) has the molecular formula C24H20ClF3N2O4 and a molecular weight of 492.88 g/mol. Its IUPAC name is 3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid
PubChem CID25158740
Molecular FormulaC24H20ClF3N2O4
Molecular Weight492.88 g/mol
Exact Mass492.11
IUPAC Name3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid
SMILESCc1cc(C(F)(F)F)ncc1-c1cc(C(=O)N(C)c2ccccc2OCCC(=O)O)ccc1Cl
InChIInChI=1S/C24H20ClF3N2O4/c1-14-11-21(24(26,27)28)29-13-17(14)16-12-15(7-8-18(16)25)23(33)30(2)19-5-3-4-6-20(19)34-10-9-22(31)32/h3-8,11-13H,9-10H2,1-2H3,(H,31,32)
InChIKeyMDGFWMSLZQGYKH-UHFFFAOYSA-N
XLogP5.86
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.88
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid?
The IUPAC name of 3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid (CID 25158740) is 3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid.
What is the SMILES notation for 3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid?
The canonical SMILES for 3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid is Cc1cc(C(F)(F)F)ncc1-c1cc(C(=O)N(C)c2ccccc2OCCC(=O)O)ccc1Cl.
What is the InChIKey of 3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid?
The InChIKey is MDGFWMSLZQGYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N2O4/c1-14-11-21(24(26,27)28)29-13-17(14)16-12-15(7-8-18(16)25)23(33)30(2)19-5-3-4-6-20(19)34-10-9-22(31)32/h3-8,11-13H,9-10H2,1-2H3,(H,31,32).
What are the key properties of 3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid?
3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid has a molecular weight of 492.88 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoic acid is sourced from PubChem (CID 25158740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).